1-(2,4,6-trinitrophenyl)propan-2-one

C9H7N3O7 — CID 5211505

IUPAC1-(2,4,6-trinitrophenyl)propan-2-one
SMILESCC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O7/c1-5(13)2-7-8(11(16)17)3-6(10(14)15)4-9(7)12(18)19/h3-4H,2H2,1H3
InChIKeyPRZHWEXGPMSAGB-UHFFFAOYSA-N
MW269.17 g/mol
LogP1.54
Rot. Bonds5

About 1-(2,4,6-trinitrophenyl)propan-2-one

1-(2,4,6-trinitrophenyl)propan-2-one (PubChem CID 5211505) has the molecular formula C9H7N3O7 and a molecular weight of 269.17 g/mol. Its IUPAC name is 1-(2,4,6-trinitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,4,6-trinitrophenyl)propan-2-one
PubChem CID5211505
Molecular FormulaC9H7N3O7
Molecular Weight269.17 g/mol
Exact Mass269.03
IUPAC Name1-(2,4,6-trinitrophenyl)propan-2-one
SMILESCC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O7/c1-5(13)2-7-8(11(16)17)3-6(10(14)15)4-9(7)12(18)19/h3-4H,2H2,1H3
InChIKeyPRZHWEXGPMSAGB-UHFFFAOYSA-N
XLogP1.54
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trinitrophenyl)propan-2-one?
The IUPAC name of 1-(2,4,6-trinitrophenyl)propan-2-one (CID 5211505) is 1-(2,4,6-trinitrophenyl)propan-2-one.
What is the SMILES notation for 1-(2,4,6-trinitrophenyl)propan-2-one?
The canonical SMILES for 1-(2,4,6-trinitrophenyl)propan-2-one is CC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4,6-trinitrophenyl)propan-2-one?
The InChIKey is PRZHWEXGPMSAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O7/c1-5(13)2-7-8(11(16)17)3-6(10(14)15)4-9(7)12(18)19/h3-4H,2H2,1H3.
What are the key properties of 1-(2,4,6-trinitrophenyl)propan-2-one?
1-(2,4,6-trinitrophenyl)propan-2-one has a molecular weight of 269.17 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trinitrophenyl)propan-2-one is sourced from PubChem (CID 5211505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).